[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C18H21ClN2O5 — CID 8647494

IUPAC[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCN(CC(=O)NC1CC1)C(=O)COC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C18H21ClN2O5/c1-21(8-16(22)20-14-3-4-14)17(23)10-26-18(24)12-6-11-7-13(19)2-5-15(11)25-9-12/h2,5,7,12,14H,3-4,6,8-10H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyDTPCOABDNUAZHJ-LBPRGKRZSA-N
MW380.83 g/mol
LogP1.17
Rot. Bonds6

About [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8647494) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8647494
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCN(CC(=O)NC1CC1)C(=O)COC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C18H21ClN2O5/c1-21(8-16(22)20-14-3-4-14)17(23)10-26-18(24)12-6-11-7-13(19)2-5-15(11)25-9-12/h2,5,7,12,14H,3-4,6,8-10H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyDTPCOABDNUAZHJ-LBPRGKRZSA-N
XLogP1.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate with MolForge

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Related Compounds

ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
[2-(N-ethylanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641682
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648541
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641537
(2-benzamido-2-oxoethyl) 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420732
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648208
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640640
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8644018
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643174
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640997
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641172

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8647494) is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is CN(CC(=O)NC1CC1)C(=O)COC(=O)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is DTPCOABDNUAZHJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c1-21(8-16(22)20-14-3-4-14)17(23)10-26-18(24)12-6-11-7-13(19)2-5-15(11)25-9-12/h2,5,7,12,14H,3-4,6,8-10H2,1H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 380.83 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8647494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).